2,3,6,7,10,11-Triphenylenehexol CAS#: 4877-80-9 • ChemWhat中文网 | 凯望化学与生物数据库

2,3,6,7,10,11-Triphenylenehexol CAS#: 4877-80-9; 凯望编码 (ChemWhat Code): 1411199

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Identification

Patent Information
Patent ID	Title	Publication Date
JP5731346	Method of manufacturing tripenylene compd.	2015
JP2015/189756	METHOD OF PRODUCING POLYHYDRIC PHENOL COMPOUND	2015
EP2177495	PROCESS FOR PRODUCING TRIPHENYLENE COMPOUND AND CRYSTAL OBTAINED BY THE PROCESS	2010

Physical Data

Appearance

Melting Point, °C	Solvent (Melting Point)
387	various solvent(s)

Boiling Point, °C

251

250 – 252

Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Temperature (NMR Spectroscopy), °C	Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum	1H	chloroform-d1
Chemical shifts	1H	dimethylsulfoxide-d6	400
Chemical shifts	1H	dimethylsulfoxide-d6	500
Chemical shifts, Spectrum	1H	dimethylsulfoxide-d6	500

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Temperature (IR Spectroscopy), °C
Bands, Spectrum
Spectrum	potassium bromide
Bands, Spectrum	potassium bromide

Description (UV/VIS Spectroscopy)	Solvent (UV/VIS Spectroscopy)	Comment (UV/VIS Spectroscopy)	Absorption Maxima (UV/VIS), nm	Ext./Abs. Coefficient, l·mol^-1cm^-1
Spectrum			254
			346	40000
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,3,6,7,10,11-Triphenylenehexol CAS-4877-80-9

Conditions	Yield
With boron tribromide In dichloromethane at -70 – 20℃;	100%
With boron tribromide In dichloromethane at 20℃;	100%
With boron tribromide In dichloromethane at -70 – 20℃; Inert atmosphere;	98%
Experimental Procedure 2.3.4. Synthesis 2,3,6,7,10,11-hexahydroxytriphenylene (4) The preparation of compound 4 is similar to that reported in the literature[14]. Hexamethoxytriphenylene (7 g, 17.14 mmol) was dissolved in dichoromethane (50 ml) and the solution thus obtained was cooled in ice bath. A solution of boron tribromide (11.47 ml) was then added slowly to the reaction mixture over a period of 30 min. After complete addition, the reaction was left stirring overnight in room temperature.The reaction mixture was then slowly poured into crushed ice(100 g) and the obtained mixture was stirred vigorously until the ice melted. It was then extracted with ethyl acetate (6 × 150 ml), dried over anhydrous sodium sulphate and evaporated to dryness giving dark purple solid. The yield was quantitative and this compound was used without further purification.erimental Procedure 2.3.4. Synthesis 2,3,6,7,10,11-hexahydroxytriphenylene (4) The preparation of compound 4 is similar to that reported in the literature[14]. Hexamethoxytriphenylene (7 g, 17.14 mmol) was dissolved in dichoromethane (50 ml) and the solution thus obtained was cooled in ice bath. A solution of boron tribromide (11.47 ml) was then added slowly to the reaction mixture over a period of 30 min. After complete addition, the reaction was left stirring overnight in room temperature.The reaction mixture was then slowly poured into crushed ice(100 g) and the obtained mixture was stirred vigorously until the ice melted. It was then extracted with ethyl acetate (6 × 150 ml), dried over anhydrous sodium sulphate and evaporated to dryness giving dark purple solid. The yield was quantitative and this compound was used without further purification.erimental Procedure General procedure: In a typical experiment, 0.5mmol of nitroarene and 0.002g(2mol%) NiNPs/DNA were added to 2mL water and thenstirred for 2-3min for thoroughly mixing. Subsequently,1mmol of NaBH4was added to the reaction mixture undermagnetic stirring at room temperature. The extent of thereaction was monitored by thin layer chromatography.Reproducibility of the results was checked by repeating theruns at least three times and was found to be within acceptablelimits (± 3%). When the reaction was completed, thereaction mixture was diluted with ethyl acetate and the catalystwas recovered by centrifugation. The combined organicfractions were dried over Na2SO4and evaporated underreduced pressure. The crude product was purified by columnchromatography on silica gel with a mixture of ethyl acetateand n-hexane as the eluent, and the ratio of ethyl acetate andn-hexane was depended on the structure of the products.The structure of isolated products was verified by 1H NMR.	97%

Safety and Hazards

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

Transportation	Class 6.1; Packaging Group: II; UN Number: 2671
	Under the room temperature and away from light
HS Code	290621
Storage	Under the room temperature and away from light
Shelf Life	1 year
Market Price	USD 45/kg

Druglikeness
Lipinski rules component
分子量	324.29
logP	4.403
HBA	0
HBD	6
Matching Lipinski Rules	3
Veber rules component
Polar Surface Area (PSA)	121.38
Rotatable Bond (RotB)	0
Matching Veber Rules	2

Quantitative Results
1 of 24	Comment (Pharmacological Data)	Bioactivities present
	Reference
2 of 24	Comment (Pharmacological Data)	Bioactivities present
	Reference
3 of 24	Comment (Pharmacological Data)	Bioactivities present
	Reference

Use Pattern

2,3,6,7,10,11-Triphenylenehexol CAS#: 4877-80-9 is used as a new COF/MOF Ligand.


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